PDB Entry (1i8j)
PDB ID: 1i8j Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11444968 DOI: 10.1021/bi010656k
Protein
Protein Name: Delta-aminolevulinic acid dehydratase
Uniprot ID/ACC: P0ACB2 (HEM2_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: hemB Gene ID: 58461832
Protein Class: LYASE
Ligand
Ligand Name:   4,7-DIOXOSEBACIC ACID
Canonical SMILES:   OC(=O)CCC(=O)CCC(=O)CCC(O)=O
Standard InChI:   InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
HET Code:   DSB PubChem:   1698
DrugBank:   DB04560 ChEMBL:   CHEMBL1232365
Molecular Formula:   C10H14O6 Mol. Weight:   230.07904 logP:   0.6344
HBD:   2 HBA:   4
#Rotatable Bonds:   9 TPSA:   108.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 246 A 12.0 2.38 Ketone
Imine Condensation LYS 194 A 16.22 6.37 Ketone
Binding Affinity
Database Name Value
PDBBind IC50 : 39000 nM